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CHEMDIV-ZINC06823390

 MMsINC code: MMs01044647
Type: Neutral
Formula: C18H18FN5O
SMILES:   Fc1ccccc1-c1oc(nn1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H18FN5O/c19-15-6-2-1-5-14(15)18-22-21-17(25-18)13-23-9-11-24(12-10-23)16-7-3-4-8-20-16/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.374 g/mol  logS: -4.27387  SlogP: 2.8593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878156  Sterimol/B1: 2.53663  Sterimol/B2: 3.16896  Sterimol/B3: 5.5216
  Sterimol/B4: 5.55609  Sterimol/L: 18.1486 
 
 Surface and Volume Properties
  Accessible surface: 591.97  Positive charged surface: 392.68  Negative charged surface: 199.289  Volume: 312.875
  Hydrophobic surface: 507.604  Hydrophilic surface: 84.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01044648
CHEMDIV-ZINC06823390